9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one

C28H28N6O2 — CID 129140034

IUPAC9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cnn4c3COCC4)cc1)c(=O)n2C
InChIInChI=1S/C28H28N6O2/c1-18(2)21-6-4-5-7-22(21)26-29-15-24-27(31-26)33(28(35)32(24)3)16-19-8-10-20(11-9-19)23-14-30-34-12-13-36-17-25(23)34/h4-11,14-15,18H,12-13,16-17H2,1-3H3
InChIKeyNBJJYHQTGLNUCA-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.36
Rot. Bonds5

About 9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one

9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 129140034) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID129140034
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cnn4c3COCC4)cc1)c(=O)n2C
InChIInChI=1S/C28H28N6O2/c1-18(2)21-6-4-5-7-22(21)26-29-15-24-27(31-26)33(28(35)32(24)3)16-19-8-10-20(11-9-19)23-14-30-34-12-13-36-17-25(23)34/h4-11,14-15,18H,12-13,16-17H2,1-3H3
InChIKeyNBJJYHQTGLNUCA-UHFFFAOYSA-N
XLogP4.36
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (CID 129140034) is 9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cnn4c3COCC4)cc1)c(=O)n2C.
What is the InChIKey of 9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is NBJJYHQTGLNUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-18(2)21-6-4-5-7-22(21)26-29-15-24-27(31-26)33(28(35)32(24)3)16-19-8-10-20(11-9-19)23-14-30-34-12-13-36-17-25(23)34/h4-11,14-15,18H,12-13,16-17H2,1-3H3.
What are the key properties of 9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 480.57 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 129140034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).